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	hartrees
Energy at 0K	-193.993214
Energy at 298.15K	-194.001202
Nuclear repulsion energy	161.055978

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3388	3064	28.30
2	A'	3377	3054	22.68
3	A'	3321	3004	9.86
4	A'	3305	2989	23.08
5	A'	3299	2983	6.73
6	A'	3264	2952	30.10
7	A'	3183	2879	30.94
8	A'	1870	1692	1.33
9	A'	1807	1634	31.61
10	A'	1637	1481	6.97
11	A'	1591	1439	0.65
12	A'	1562	1413	3.25
13	A'	1541	1394	2.79
14	A'	1439	1301	0.62
15	A'	1436	1298	1.08
16	A'	1184	1071	4.47
17	A'	1099	994	0.12
18	A'	1036	937	0.31
19	A'	831	751	0.36
20	A'	569	515	0.06
21	A'	459	415	1.92
22	A'	299	271	1.20
23	A"	3231	2922	37.64
24	A"	1618	1464	7.63
25	A"	1171	1059	0.01
26	A"	1131	1023	17.20
27	A"	1054	953	57.90
28	A"	1041	942	50.90
29	A"	856	775	0.69
30	A"	704	637	0.18
31	A"	437	396	11.80
32	A"	230	208	0.18
33	A"	155	140	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-0.592	1.714	0.000
C2	0.000	0.529	0.000
C3	-0.823	-0.697	0.000
C4	-0.371	-1.940	0.000
C5	1.501	0.392	0.000
H6	-1.664	1.810	0.000
H7	-0.030	2.631	0.000
H8	-1.889	-0.537	0.000
H9	0.678	-2.178	0.000
H10	-1.049	-2.774	0.000
H11	1.979	1.363	0.000
H12	1.843	-0.152	0.875
H13	1.843	-0.152	-0.875

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3249	2.4223	3.6605	2.4762	1.0763	1.0757	2.5974	4.0944	4.5115	2.5957	3.1909	3.1909
C2	1.3249		1.4769	2.4965	1.5074	2.1004	2.1021	2.1688	2.7910	3.4659	2.1476	2.1511	2.1511
C3	2.4223	1.4769		1.3222	2.5666	2.6448	3.4214	1.0780	2.1084	2.0893	3.4779	2.8585	2.8585
C4	3.6605	2.4965	1.3222		2.9900	3.9667	4.5834	2.0672	1.0753	1.0753	4.0532	2.9770	2.9770
C5	2.4762	1.5074	2.5666	2.9900		3.4688	2.7126	3.5148	2.6990	4.0653	1.0822	1.0855	1.0855
H6	1.0763	2.1004	2.6448	3.9667	3.4688		1.8290	2.3574	4.6253	4.6255	3.6712	4.1135	4.1135
H7	1.0757	2.1021	3.4214	4.5834	2.7126	1.8290		3.6728	4.8612	5.5005	2.3761	3.4672	3.4672
H8	2.5974	2.1688	1.0780	2.0672	3.5148	2.3574	3.6728		3.0467	2.3902	4.3093	3.8526	3.8526
H9	4.0944	2.7910	2.1084	1.0753	2.6990	4.6253	4.8612	3.0467		1.8264	3.7727	2.4958	2.4958
H10	4.5115	3.4659	2.0893	1.0753	4.0653	4.6255	5.5005	2.3902	1.8264		5.1268	4.0006	4.0006
H11	2.5957	2.1476	3.4779	4.0532	1.0822	3.6712	2.3761	4.3093	3.7727	5.1268		1.7546	1.7546
H12	3.1909	2.1511	2.8585	2.9770	1.0855	4.1135	3.4672	3.8526	2.4958	4.0006	1.7546		1.7494
H13	3.1909	2.1511	2.8585	2.9770	1.0855	4.1135	3.4672	3.8526	2.4958	4.0006	1.7546	1.7494

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.571	C1	C2	C5	121.788
C2	C1	H6	121.683	C2	C1	H7	121.910
C2	C3	C4	126.138	C2	C3	H8	115.296
C2	C5	H11	111.000	C2	C5	H12	111.076
C2	C5	H13	111.076	C3	C2	C5	118.641
C3	C4	H9	122.824	C3	C4	H10	120.912
C4	C3	H8	118.566	H6	C1	H7	116.407
H9	C4	H10	116.265	H11	C5	H12	108.081
H11	C5	H13	108.081	H12	C5	H13	107.376

All results from a given calculation for C₅H₈ (1,3-Butadiene, 2-methyl-)

using model chemistry: HF/6-311G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken	CHELPG	ESP
1	C	-0.470	-0.619	-0.718
2	C	0.082	0.285	0.435
3	C	-0.236	-0.121	-0.265
4	C	-0.451	-0.405	-0.410
5	C	-0.694	-0.140	-0.450
6	H	0.219	0.202	0.229
7	H	0.219	0.214	0.249
8	H	0.209	0.118	0.178
9	H	0.225	0.180	0.187
10	H	0.226	0.158	0.184
11	H	0.222	0.047	0.122
12	H	0.225	0.040	0.130
13	H	0.225	0.040	0.130

	x	y	z	Total
	0.211	-0.034	0.000	0.214
CHELPG
AIM
ESP	0.232	-0.063	0.000	0.240

	x	y	z
x	7.734	-1.350	0.000
y	-1.350	12.673	0.000
z	0.000	0.000	4.514

<r²>	131.099
(<r²>)^1/2	11.450

All results from a given calculation for C5H8 (1,3-Butadiene, 2-methyl-)

using model chemistry: HF/6-311G*

States and conformations

All results from a given calculation for C₅H₈ (1,3-Butadiene, 2-methyl-)